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CHEBI:226785 - Roquefortine J

ChEBI IDCHEBI:226785
ChEBI NameRoquefortine J
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H21N5O2
Net Charge0
Average Mass387.443
Monoisotopic Mass387.16952
SMILESC=CC(C)(C)[C@@]12C=c3c(=O)n/c(=C/c4cncn4)c(=O)n3[C@@H]1Nc1ccccc12
InChIInChI=1S/C22H21N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-12,20,26H,1H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t20-,22+/m0/s1
InChIKeyJVOSYWOUJMFCTQ-OFBNHTSZSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (29618769)
ChEBI Ontology
Outgoing Relation(s)
Roquefortine J (CHEBI:226785) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,4E,9R)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,6-dione
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65791033ChemSpider